Isorotenone

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  • Identifiers

    CAS number
    549-22-4

    Molecular formula
    C23H22O6

    SMILES
    CC(C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 39.53%
    Spicy 38.34%
    Vanilla 36.68%
    Phenolic 34.92%
    Powdery 27.26%
    Fruity 26.8%
    Woody 23.85%
    Herbal 23.46%
    Creamy 23.46%
    Floral 22.26%

     

    Flavor
    Bitter 94.11%
    Bland 23.92%
    Cedarleaf 19.69%
    Parsley 19.63%
    Lovage 18.59%
    Sweet-like 18.38%
    Ripe apricot 17.56%
    Red fruit 17.36%
    Carrot 17.14%
    Eugenol 17.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.9 (neutral)

    Molecular weight
    394.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    854°C

    Flash point

    • 234.6 ˚C est.

  • Synonyms

    • Isorotenone
    • 549-22-4
    • DTXSID80203390
    • RefChem:149939
    • GlyTouCan:G50452ZL
    • DTXCID80125881
    • G50452ZL
    • 2-Isopropyl-8,9-dimethoxy-12,12a-dihydro-6aH-chromeno(3,4-b)furo(2,3-h)chromen-6-one
    • (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 12,12a-dihydro-2-isopropyl-8,9-dimethoxy-
    • (1S,13S)-16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
    • (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 12,12a-dihydro-8,9-dimethoxy-2-(1-methylethyl)-, (6aS-cis)-
    • Spectrum_000483
    • SpecPlus_000260
    • Spectrum2_000209
    • Spectrum3_000155
    • Spectrum4_001482
    • Spectrum5_000183
    • CHEMBL7941
    • BSPBio_001890
    • KBioGR_002083
    • KBioSS_000963
    • SPECTRUM200015
    • DivK1c_006356
    • SPBio_000197
    • SCHEMBL29590944
    • CHEBI:92114
    • KBio1_001300
    • KBio2_000963
    • KBio2_003531
    • KBio2_006099
    • KBio3_001110
    • LSM-2115
    • CCG-38412
    • SDCCGMLS-0066403.P001
    • SR-05000002638
    • SR-05000002638-1
    • BRD-K06198550-001-01-3
    • Q27163904
    • (6aS,12aS)-8,9-Dimethoxy-2-(propan-2-yl)-12,12a-dihydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
    • 549-22-4

  • Applications

    Isorotenone (CAS 549-22-4) may be used as an odorant in perfumery, as a fragrance ingredient in cosmetics and personal care products, as an intermediate in organic synthesis for specialty chemicals in industrial manufacturing, and as a building block in the development of new materials or formulations; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.7
    methanol 0.88
    isopropanol 0.89
    water 0.01
    ethyl acetate 13.8
    n-propanol 1.02
    acetone 14.38
    n-butanol 1.37
    acetonitrile 8.25
    DMF 17.62
    toluene 6.72
    isobutanol 1.35
    1,4-dioxane 17.8
    methyl acetate 16.42
    THF 25.0
    2-butanone 14.18
    n-pentanol 1.79
    sec-butanol 1.01
    n-hexane 0.15
    ethylene glycol 0.9
    NMP 34.47
    cyclohexane 0.47
    DMSO 19.46
    n-butyl acetate 12.01
    n-octanol 2.43
    chloroform 65.18
    n-propyl acetate 12.45
    acetic acid 17.36
    dichloromethane 64.38
    cyclohexanone 33.68
    propylene glycol 0.41
    isopropyl acetate 10.93
    DMAc 47.11
    2-ethoxyethanol 6.86
    isopentanol 2.55
    n-heptane 0.22
    ethyl formate 8.86
    1,2-dichloroethane 28.75
    n-hexanol 2.28
    2-methoxyethanol 6.48
    isobutyl acetate 11.03
    tetrachloromethane 6.28
    n-pentyl acetate 12.89
    transcutol 23.01
    n-heptanol 2.92
    ethylbenzene 3.4
    MIBK 9.45
    2-propoxyethanol 12.09
    tert-butanol 2.08
    MTBE 3.4
    2-butoxyethanol 10.44
    propionic acid 7.13
    o-xylene 4.58
    formic acid 5.11
    diethyl ether 3.93
    m-xylene 4.03
    p-xylene 5.85
    chlorobenzene 14.57
    dimethyl carbonate 16.63
    n-octane 0.19
    formamide 7.57
    cyclopentanone 33.17
    2-pentanone 10.67
    anisole 7.69
    cyclopentyl methyl ether 8.98
    gamma-butyrolactone 42.46
    1-methoxy-2-propanol 5.01
    pyridine 22.98
    3-pentanone 13.69
    furfural 38.26
    n-dodecane 0.29
    diethylene glycol 10.68
    diisopropyl ether 1.89
    tert-amyl alcohol 2.07
    acetylacetone 24.23
    n-hexadecane 0.35
    acetophenone 16.06
    methyl propionate 13.99
    isopentyl acetate 13.86
    trichloroethylene 81.14
    n-nonanol 3.29
    cyclohexanol 3.91
    benzyl alcohol 8.72
    2-ethylhexanol 3.41
    isooctanol 3.48
    dipropyl ether 4.07
    1,2-dichlorobenzene 17.2
    ethyl lactate 8.16
    propylene carbonate 24.62
    n-methylformamide 6.47
    2-pentanol 1.2
    n-pentane 0.13
    1-propoxy-2-propanol 8.37
    1-methoxy-2-propyl acetate 19.4
    2-(2-methoxypropoxy) propanol 15.3
    mesitylene 2.36
    ε-caprolactone 27.77
    p-cymene 3.64
    epichlorohydrin 44.45
    1,1,1-trichloroethane 25.07
    2-aminoethanol 0.95
    morpholine-4-carbaldehyde 36.42
    sulfolane 47.18
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 11.39
    n-hexyl acetate 11.68
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 14.01
    sec-butyl acetate 9.68
    tert-butyl acetate 11.21
    decalin 0.52
    glycerin 2.29
    diglyme 31.87
    acrylic acid 10.84
    isopropyl myristate 6.25
    n-butyric acid 9.81
    acetyl acetate 21.58
    di(2-ethylhexyl) phthalate 10.0
    ethyl propionate 11.64
    nitromethane 36.99
    1,2-diethoxyethane 11.16
    benzonitrile 14.99
    trioctyl phosphate 6.2
    1-bromopropane 7.56
    gamma-valerolactone 49.17
    n-decanol 2.52
    triethyl phosphate 11.01
    4-methyl-2-pentanol 1.81
    propionitrile 7.83
    vinylene carbonate 29.09
    1,1,2-trichlorotrifluoroethane 35.82
    DMS 20.17
    cumene 2.82
    2-octanol 2.09
    2-hexanone 11.51
    octyl acetate 7.64
    limonene 3.95
    1,2-dimethoxyethane 17.8
    ethyl orthosilicate 9.56
    tributyl phosphate 7.84
    diacetone alcohol 11.62
    N,N-dimethylaniline 6.27
    acrylonitrile 13.74
    aniline 7.97
    1,3-propanediol 2.24
    bromobenzene 15.68
    dibromomethane 29.16
    1,1,2,2-tetrachloroethane 46.65
    2-methyl-cyclohexyl acetate 14.0
    tetrabutyl urea 10.97
    diisobutyl methanol 2.79
    2-phenylethanol 10.96
    styrene 4.08
    dioctyl adipate 11.71
    dimethyl sulfate 28.22
    ethyl butyrate 11.15
    methyl lactate 8.17
    butyl lactate 9.68
    diethyl carbonate 10.77
    propanediol butyl ether 5.53
    triethyl orthoformate 10.62
    p-tert-butyltoluene 2.89
    methyl 4-tert-butylbenzoate 17.47
    morpholine 12.53
    tert-butylamine 1.11
    n-dodecanol 2.04
    dimethoxymethane 15.62
    ethylene carbonate 25.08
    cyrene 21.35
    2-ethoxyethyl acetate 22.51
    2-ethylhexyl acetate 12.52
    1,2,4-trichlorobenzene 21.58
    4-methylpyridine 18.14
    dibutyl ether 4.16
    2,6-dimethyl-4-heptanol 2.79
    DEF 16.42
    dimethyl isosorbide 30.04
    tetrachloroethylene 34.8
    eugenol 16.26
    triacetin 21.1
    span 80 9.76
    1,4-butanediol 1.48
    1,1-dichloroethane 18.21
    2-methyl-1-pentanol 3.38
    methyl formate 9.14
    2-methyl-1-butanol 2.06
    n-decane 0.46
    butyronitrile 5.51
    3,7-dimethyl-1-octanol 3.47
    1-chlorooctane 2.34
    1-chlorotetradecane 1.27
    n-nonane 0.33
    undecane 0.35
    tert-butylcyclohexane 0.37
    cyclooctane 0.21
    cyclopentanol 3.42
    tetrahydropyran 9.31
    tert-amyl methyl ether 3.68
    2,5,8-trioxanonane 25.28
    1-hexene 0.83
    2-isopropoxyethanol 7.38
    2,2,2-trifluoroethanol 13.25
    methyl butyrate 14.26

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction